REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bl5_1_E DATA FIRST_RESID 3 DATA SEQUENCE KEKAIVVFSG GQDSTTCLLW ALKEFEEVET VTFHYNQRHS QEVEVAKSIA DATA SEQUENCE EKLGVKNHLL DMSLLNQLAP NALTXXXXXX XXXXXXXXST FVPGRNLVFL DATA SEQUENCE SFASILAYQI GARHIITGVC ETDFSGYPDC RDEFVKSCNV TVNLAMEKPF DATA SEQUENCE VIHTPLMWLN KAETWKLADE LGALDFVKNN TLTCYNGIIA DGCGECPACH DATA SEQUENCE LRSKGYEEYM VMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.641 176.600 0.069 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 4 E N 1.298 121.588 120.200 0.151 0.000 2.489 4 E HA 0.418 4.766 4.350 -0.004 0.000 0.201 4 E C -0.927 175.739 176.600 0.109 0.000 0.752 4 E CA -1.176 55.300 56.400 0.126 0.000 0.948 4 E CB 1.193 30.994 29.700 0.168 0.000 1.871 4 E HN 0.236 nan 8.360 nan 0.000 0.383 5 K N 0.190 120.637 120.400 0.079 0.000 2.156 5 K HA 0.610 4.928 4.320 -0.004 0.000 0.271 5 K C -1.380 175.182 176.600 -0.064 0.000 0.995 5 K CA -0.314 55.977 56.287 0.007 0.000 0.890 5 K CB 1.407 33.916 32.500 0.016 0.000 1.073 5 K HN 0.549 nan 8.250 nan 0.000 0.454 6 A N 4.285 126.972 122.820 -0.222 0.000 2.469 6 A HA 0.680 4.998 4.320 -0.004 0.000 0.299 6 A C -1.472 176.033 177.584 -0.132 0.000 1.098 6 A CA -0.921 50.922 52.037 -0.323 0.000 0.737 6 A CB 1.113 19.481 19.000 -1.053 0.000 1.312 6 A HN 0.815 nan 8.150 nan 0.000 0.414 7 I N 1.372 121.914 120.570 -0.048 0.000 2.499 7 I HA 0.585 4.753 4.170 -0.004 0.000 0.288 7 I C -1.533 174.607 176.117 0.040 0.000 1.048 7 I CA -0.806 60.500 61.300 0.011 0.000 1.062 7 I CB 1.779 39.817 38.000 0.063 0.000 1.238 7 I HN 0.400 nan 8.210 nan 0.000 0.426 8 V N 7.403 127.336 119.914 0.032 0.000 2.472 8 V HA 0.307 4.425 4.120 -0.004 0.000 0.290 8 V C 0.028 176.172 176.094 0.083 0.000 1.037 8 V CA -0.722 61.622 62.300 0.073 0.000 0.908 8 V CB 1.634 33.488 31.823 0.052 0.000 0.985 8 V HN 0.465 nan 8.190 nan 0.000 0.454 9 V N 5.793 125.775 119.914 0.112 0.000 2.370 9 V HA 0.197 4.315 4.120 -0.004 0.000 0.257 9 V C -0.208 175.973 176.094 0.145 0.000 1.064 9 V CA 0.136 62.488 62.300 0.087 0.000 0.975 9 V CB -0.192 31.725 31.823 0.155 0.000 1.067 9 V HN 0.635 nan 8.190 nan 0.000 0.485 10 F N 4.488 124.381 119.950 -0.095 0.000 2.432 10 F HA 0.647 5.172 4.527 -0.004 0.000 0.329 10 F C 0.965 176.713 175.800 -0.087 0.000 1.076 10 F CA -0.338 57.619 58.000 -0.072 0.000 1.018 10 F CB 2.358 41.318 39.000 -0.067 0.000 1.201 10 F HN 0.428 nan 8.300 nan 0.000 0.489 11 S N 0.927 116.190 115.700 -0.728 0.000 2.700 11 S HA 0.348 4.816 4.470 -0.004 0.000 0.272 11 S C 0.860 175.000 174.600 -0.766 0.000 1.052 11 S CA 0.220 58.045 58.200 -0.624 0.000 1.317 11 S CB 0.030 63.068 63.200 -0.269 0.000 1.212 11 S HN 1.850 nan 8.310 nan 0.000 0.675 12 G N 0.689 108.823 108.800 -1.109 0.000 2.176 12 G HA2 -0.005 3.953 3.960 -0.004 0.000 0.232 12 G HA3 -0.005 3.953 3.960 -0.004 0.000 0.232 12 G C 0.546 175.335 174.900 -0.186 0.000 0.986 12 G CA -0.039 44.736 45.100 -0.541 0.000 0.643 12 G HN 1.194 nan 8.290 nan 0.000 0.522 13 G N -1.190 107.524 108.800 -0.144 0.000 2.557 13 G HA2 0.508 4.465 3.960 -0.004 0.000 0.292 13 G HA3 0.508 4.465 3.960 -0.004 0.000 0.292 13 G C 0.748 175.611 174.900 -0.062 0.000 1.237 13 G CA 0.724 45.769 45.100 -0.092 0.000 0.978 13 G HN 0.319 nan 8.290 nan 0.000 0.498 14 Q N -0.952 118.773 119.800 -0.125 0.000 2.050 14 Q HA -0.147 4.191 4.340 -0.004 0.000 0.202 14 Q C 1.900 177.810 176.000 -0.150 0.000 0.980 14 Q CA 2.254 57.931 55.803 -0.210 0.000 0.840 14 Q CB -0.116 28.404 28.738 -0.363 0.000 0.898 14 Q HN 0.705 nan 8.270 nan 0.000 0.424 15 D N -0.303 120.036 120.400 -0.103 0.000 2.117 15 D HA -0.145 4.493 4.640 -0.004 0.000 0.197 15 D C 2.138 178.446 176.300 0.014 0.000 0.987 15 D CA 1.799 55.764 54.000 -0.059 0.000 0.829 15 D CB -0.002 40.774 40.800 -0.040 0.000 0.961 15 D HN 0.315 nan 8.370 nan 0.000 0.460 16 S N -0.516 115.227 115.700 0.071 0.000 2.371 16 S HA -0.125 4.342 4.470 -0.004 0.000 0.224 16 S C 2.060 176.806 174.600 0.243 0.000 1.029 16 S CA 1.131 59.442 58.200 0.184 0.000 0.978 16 S CB -0.795 62.560 63.200 0.258 0.000 0.833 16 S HN 0.115 nan 8.310 nan 0.000 0.466 17 T N 2.745 117.463 114.554 0.274 0.000 2.652 17 T HA -0.111 4.236 4.350 -0.004 0.000 0.267 17 T C 2.007 176.771 174.700 0.107 0.000 1.039 17 T CA 2.083 64.320 62.100 0.228 0.000 1.153 17 T CB -1.223 67.780 68.868 0.224 0.000 0.863 17 T HN 0.557 nan 8.240 nan 0.000 0.428 18 T N 1.090 115.682 114.554 0.063 0.000 2.778 18 T HA -0.145 4.203 4.350 -0.004 0.000 0.269 18 T C 2.227 177.002 174.700 0.125 0.000 1.050 18 T CA 1.068 63.201 62.100 0.055 0.000 1.137 18 T CB -0.736 68.114 68.868 -0.031 0.000 0.860 18 T HN 0.444 nan 8.240 nan 0.000 0.468 19 C N 0.531 119.905 119.300 0.124 0.000 2.450 19 C HA 0.159 4.617 4.460 -0.004 0.000 0.279 19 C C 2.544 177.687 174.990 0.254 0.000 1.335 19 C CA -0.086 59.056 59.018 0.207 0.000 1.749 19 C CB -1.166 26.661 27.740 0.145 0.000 1.963 19 C HN 0.481 nan 8.230 nan 0.000 0.501 20 L N 0.724 122.005 121.223 0.097 0.000 2.027 20 L HA -0.038 4.300 4.340 -0.004 0.000 0.206 20 L C 2.241 179.108 176.870 -0.006 0.000 1.074 20 L CA 1.888 56.715 54.840 -0.022 0.000 0.745 20 L CB -0.846 41.053 42.059 -0.267 0.000 0.898 20 L HN 0.273 nan 8.230 nan 0.000 0.433 21 L N -1.906 119.330 121.223 0.020 0.000 2.017 21 L HA -0.242 4.096 4.340 -0.004 0.000 0.208 21 L C 2.427 179.308 176.870 0.019 0.000 1.073 21 L CA 1.888 56.729 54.840 0.001 0.000 0.745 21 L CB -0.961 41.125 42.059 0.045 0.000 0.894 21 L HN 0.520 nan 8.230 nan 0.000 0.432 22 W N 0.971 122.252 121.300 -0.032 0.000 2.338 22 W HA -0.269 4.388 4.660 -0.004 0.000 0.304 22 W C 2.498 178.996 176.519 -0.035 0.000 1.212 22 W CA 1.903 59.228 57.345 -0.033 0.000 1.264 22 W CB -0.236 29.215 29.460 -0.015 0.000 1.142 22 W HN 0.121 nan 8.180 nan 0.000 0.512 23 A N 0.408 123.202 122.820 -0.043 0.000 1.902 23 A HA -0.190 4.128 4.320 -0.004 0.000 0.217 23 A C 2.120 179.586 177.584 -0.196 0.000 1.181 23 A CA 1.805 53.754 52.037 -0.147 0.000 0.623 23 A CB -1.167 17.944 19.000 0.185 0.000 0.818 23 A HN 0.412 nan 8.150 nan 0.000 0.443 24 L N -0.782 120.350 121.223 -0.152 0.000 2.127 24 L HA -0.203 4.135 4.340 -0.004 0.000 0.211 24 L C 2.284 179.020 176.870 -0.224 0.000 1.089 24 L CA 1.282 56.031 54.840 -0.152 0.000 0.757 24 L CB -0.257 41.720 42.059 -0.138 0.000 0.899 24 L HN 0.283 nan 8.230 nan 0.000 0.434 25 K N -0.555 119.645 120.400 -0.332 0.000 2.262 25 K HA -0.000 4.317 4.320 -0.004 0.000 0.200 25 K C 1.741 178.042 176.600 -0.499 0.000 1.049 25 K CA 0.644 56.720 56.287 -0.351 0.000 0.979 25 K CB 0.153 32.464 32.500 -0.314 0.000 0.773 25 K HN 0.319 nan 8.250 nan 0.000 0.474 26 E N -0.283 119.435 120.200 -0.802 0.000 2.340 26 E HA 0.094 4.442 4.350 -0.004 0.000 0.194 26 E C 0.089 175.965 176.600 -1.207 0.000 0.996 26 E CA 0.347 56.067 56.400 -1.134 0.000 0.869 26 E CB 0.243 28.853 29.700 -1.817 0.000 0.835 26 E HN 0.109 nan 8.360 nan 0.000 0.493 27 F N -0.114 119.606 119.950 -0.384 0.000 2.579 27 F HA 0.226 4.751 4.527 -0.004 0.000 0.324 27 F C 1.537 177.224 175.800 -0.188 0.000 1.058 27 F CA -1.022 56.811 58.000 -0.277 0.000 0.944 27 F CB 1.547 40.386 39.000 -0.269 0.000 1.245 27 F HN -0.310 nan 8.300 nan 0.000 0.477 28 E N 0.733 120.979 120.200 0.078 0.000 2.007 28 E HA -0.117 4.231 4.350 -0.004 0.000 0.194 28 E C -0.026 176.581 176.600 0.011 0.000 0.999 28 E CA 1.499 57.909 56.400 0.016 0.000 0.811 28 E CB 0.106 29.819 29.700 0.021 0.000 0.762 28 E HN 0.565 nan 8.360 nan 0.000 0.450 29 E N -0.659 119.556 120.200 0.025 0.000 2.212 29 E HA 0.472 4.820 4.350 -0.004 0.000 0.268 29 E C -1.531 175.059 176.600 -0.016 0.000 0.902 29 E CA -0.713 55.685 56.400 -0.003 0.000 0.779 29 E CB 2.059 31.757 29.700 -0.002 0.000 1.172 29 E HN -0.081 nan 8.360 nan 0.000 0.409 30 V N 3.488 123.380 119.914 -0.037 0.000 2.686 30 V HA 0.337 4.455 4.120 -0.004 0.000 0.306 30 V C -0.727 175.322 176.094 -0.076 0.000 1.065 30 V CA -0.736 61.529 62.300 -0.058 0.000 0.894 30 V CB 1.990 33.779 31.823 -0.056 0.000 1.004 30 V HN 0.667 nan 8.190 nan 0.000 0.424 31 E N 1.671 121.827 120.200 -0.072 0.000 2.359 31 E HA 0.750 5.098 4.350 -0.004 0.000 0.266 31 E C -0.847 175.684 176.600 -0.115 0.000 0.920 31 E CA -0.823 55.508 56.400 -0.115 0.000 0.788 31 E CB 2.752 32.413 29.700 -0.066 0.000 1.279 31 E HN 0.771 nan 8.360 nan 0.000 0.438 32 T N -2.231 112.216 114.554 -0.178 0.000 2.907 32 T HA 0.618 4.966 4.350 -0.004 0.000 0.292 32 T C -0.643 174.007 174.700 -0.083 0.000 1.043 32 T CA -0.723 61.325 62.100 -0.086 0.000 1.003 32 T CB 1.288 70.129 68.868 -0.044 0.000 1.084 32 T HN 0.149 nan 8.240 nan 0.000 0.483 33 V N 2.184 122.066 119.914 -0.053 0.000 2.487 33 V HA 0.625 4.743 4.120 -0.004 0.000 0.298 33 V C -0.078 175.821 176.094 -0.324 0.000 1.028 33 V CA -0.631 61.557 62.300 -0.186 0.000 0.860 33 V CB 1.877 33.518 31.823 -0.304 0.000 0.991 33 V HN 1.157 nan 8.190 nan 0.000 0.427 34 T N 5.435 119.794 114.554 -0.325 0.000 2.812 34 T HA 0.653 5.001 4.350 -0.004 0.000 0.282 34 T C -0.730 173.787 174.700 -0.305 0.000 0.990 34 T CA -0.155 61.765 62.100 -0.301 0.000 0.960 34 T CB 0.660 69.432 68.868 -0.160 0.000 0.948 34 T HN 0.264 nan 8.240 nan 0.000 0.438 35 F N 3.208 123.111 119.950 -0.078 0.000 2.397 35 F HA 0.620 5.145 4.527 -0.004 0.000 0.331 35 F C 0.957 176.712 175.800 -0.076 0.000 1.090 35 F CA -0.612 57.302 58.000 -0.143 0.000 1.065 35 F CB 0.998 39.797 39.000 -0.336 0.000 1.184 35 F HN 0.738 nan 8.300 nan 0.000 0.499 36 H N -1.704 117.338 119.070 -0.047 0.000 2.960 36 H HA 0.480 5.033 4.556 -0.004 0.000 0.323 36 H C -2.112 173.060 175.328 -0.261 0.000 1.326 36 H CA -1.179 54.842 56.048 -0.046 0.000 1.124 36 H CB 0.925 30.682 29.762 -0.008 0.000 1.853 36 H HN 0.502 nan 8.280 nan 0.000 0.536 37 Y N 0.799 121.139 120.300 0.066 0.000 2.723 37 Y HA 0.230 4.778 4.550 -0.004 0.000 0.374 37 Y C 0.585 176.529 175.900 0.073 0.000 1.062 37 Y CA -0.444 57.656 58.100 -0.001 0.000 1.321 37 Y CB 0.046 38.510 38.460 0.006 0.000 1.405 37 Y HN 0.943 nan 8.280 nan 0.000 0.583 38 N N -0.086 118.721 118.700 0.179 0.000 2.972 38 N HA -0.236 4.502 4.740 -0.004 0.000 0.225 38 N C -0.107 175.572 175.510 0.282 0.000 0.883 38 N CA 0.960 54.149 53.050 0.232 0.000 1.010 38 N CB -0.642 37.924 38.487 0.131 0.000 1.052 38 N HN 0.385 nan 8.380 nan 0.000 0.598 39 Q N 0.395 120.383 119.800 0.313 0.000 3.247 39 Q HA 0.304 4.642 4.340 -0.004 0.000 0.326 39 Q C 0.810 176.796 176.000 -0.024 0.000 1.402 39 Q CA -0.013 55.883 55.803 0.156 0.000 0.994 39 Q CB 0.159 28.980 28.738 0.138 0.000 1.647 39 Q HN 0.343 nan 8.270 nan 0.000 0.523 40 R N -0.554 119.863 120.500 -0.137 0.000 2.211 40 R HA -0.166 4.172 4.340 -0.004 0.000 0.240 40 R C 0.265 176.233 176.300 -0.553 0.000 1.144 40 R CA 1.311 57.099 56.100 -0.519 0.000 0.992 40 R CB -0.131 29.942 30.300 -0.379 0.000 0.869 40 R HN 0.481 nan 8.270 nan 0.000 0.462 41 H N -0.956 118.052 119.070 -0.104 0.000 2.510 41 H HA 0.205 4.759 4.556 -0.004 0.000 0.266 41 H C -0.021 175.279 175.328 -0.047 0.000 1.146 41 H CA -0.260 55.747 56.048 -0.069 0.000 0.993 41 H CB 0.416 30.154 29.762 -0.040 0.000 1.727 41 H HN 0.104 nan 8.280 nan 0.000 0.590 42 S N 0.699 116.413 115.700 0.023 0.000 2.587 42 S HA -0.093 4.374 4.470 -0.004 0.000 0.260 42 S C 1.706 176.308 174.600 0.004 0.000 1.353 42 S CA -0.594 57.622 58.200 0.026 0.000 0.995 42 S CB 0.899 64.116 63.200 0.029 0.000 0.912 42 S HN 0.512 nan 8.310 nan 0.000 0.568 43 Q N 0.049 119.852 119.800 0.006 0.000 2.364 43 Q HA -0.124 4.214 4.340 -0.004 0.000 0.207 43 Q C 0.924 176.905 176.000 -0.031 0.000 0.970 43 Q CA 1.408 57.206 55.803 -0.007 0.000 0.888 43 Q CB -0.566 28.171 28.738 -0.002 0.000 0.951 43 Q HN 0.811 nan 8.270 nan 0.000 0.469 44 E N 1.383 121.561 120.200 -0.038 0.000 2.042 44 E HA -0.085 4.263 4.350 -0.004 0.000 0.189 44 E C 2.306 178.835 176.600 -0.118 0.000 0.974 44 E CA 1.459 57.814 56.400 -0.075 0.000 0.806 44 E CB -0.416 29.252 29.700 -0.052 0.000 0.769 44 E HN 0.304 nan 8.360 nan 0.000 0.451 45 V N -0.074 119.775 119.914 -0.108 0.000 2.407 45 V HA -0.198 3.919 4.120 -0.004 0.000 0.248 45 V C 1.863 177.887 176.094 -0.116 0.000 1.055 45 V CA 1.584 63.796 62.300 -0.147 0.000 1.049 45 V CB -0.418 31.280 31.823 -0.207 0.000 0.662 45 V HN 0.056 nan 8.190 nan 0.000 0.455 46 E N 0.938 121.092 120.200 -0.077 0.000 2.001 46 E HA -0.147 4.201 4.350 -0.004 0.000 0.195 46 E C 2.428 179.007 176.600 -0.035 0.000 1.002 46 E CA 1.837 58.214 56.400 -0.039 0.000 0.819 46 E CB -0.622 29.072 29.700 -0.010 0.000 0.769 46 E HN 0.540 nan 8.360 nan 0.000 0.454 47 V N 1.602 121.487 119.914 -0.047 0.000 2.546 47 V HA -0.296 3.822 4.120 -0.004 0.000 0.254 47 V C 2.265 178.329 176.094 -0.050 0.000 1.076 47 V CA 1.844 64.116 62.300 -0.047 0.000 1.087 47 V CB -0.777 31.004 31.823 -0.070 0.000 0.674 47 V HN 0.290 nan 8.190 nan 0.000 0.470 48 A N -0.550 122.198 122.820 -0.120 0.000 1.861 48 A HA -0.108 4.210 4.320 -0.004 0.000 0.212 48 A C 2.289 179.936 177.584 0.106 0.000 1.199 48 A CA 1.326 53.246 52.037 -0.195 0.000 0.613 48 A CB -0.358 18.370 19.000 -0.453 0.000 0.846 48 A HN 0.464 nan 8.150 nan 0.000 0.446 49 K N 0.016 120.435 120.400 0.032 0.000 2.063 49 K HA -0.152 4.166 4.320 -0.004 0.000 0.208 49 K C 2.454 179.109 176.600 0.092 0.000 1.048 49 K CA 1.475 57.800 56.287 0.063 0.000 0.928 49 K CB -0.287 32.212 32.500 -0.002 0.000 0.713 49 K HN 0.465 nan 8.250 nan 0.000 0.442 50 S N 1.712 117.454 115.700 0.071 0.000 2.377 50 S HA -0.213 4.255 4.470 -0.004 0.000 0.224 50 S C 1.956 176.638 174.600 0.137 0.000 1.042 50 S CA 1.675 59.923 58.200 0.079 0.000 1.086 50 S CB -0.331 62.901 63.200 0.054 0.000 0.995 50 S HN 0.400 nan 8.310 nan 0.000 0.428 51 I N 0.990 121.677 120.570 0.195 0.000 2.567 51 I HA -0.084 4.084 4.170 -0.004 0.000 0.257 51 I C 2.213 178.489 176.117 0.265 0.000 1.184 51 I CA 1.227 62.713 61.300 0.311 0.000 1.451 51 I CB -0.501 37.720 38.000 0.369 0.000 1.089 51 I HN 0.438 nan 8.210 nan 0.000 0.441 52 A N 0.775 123.742 122.820 0.244 0.000 1.873 52 A HA -0.173 4.145 4.320 -0.004 0.000 0.215 52 A C 2.145 179.744 177.584 0.024 0.000 1.186 52 A CA 1.597 53.697 52.037 0.105 0.000 0.616 52 A CB -0.510 18.581 19.000 0.153 0.000 0.823 52 A HN 0.491 nan 8.150 nan 0.000 0.442 53 E N 0.437 120.666 120.200 0.048 0.000 2.150 53 E HA -0.132 4.215 4.350 -0.004 0.000 0.193 53 E C 1.842 178.448 176.600 0.011 0.000 0.985 53 E CA 0.934 57.346 56.400 0.019 0.000 0.814 53 E CB -0.373 29.344 29.700 0.028 0.000 0.752 53 E HN 0.612 nan 8.360 nan 0.000 0.466 54 K N 0.727 121.157 120.400 0.049 0.000 2.113 54 K HA -0.101 4.217 4.320 -0.004 0.000 0.208 54 K C 1.646 178.194 176.600 -0.086 0.000 1.047 54 K CA 1.044 57.349 56.287 0.029 0.000 0.928 54 K CB -0.038 32.561 32.500 0.165 0.000 0.716 54 K HN 0.178 nan 8.250 nan 0.000 0.446 55 L N -2.816 118.331 121.223 -0.128 0.000 2.965 55 L HA 0.364 4.701 4.340 -0.004 0.000 0.254 55 L C 0.696 177.485 176.870 -0.134 0.000 1.220 55 L CA 0.292 55.020 54.840 -0.186 0.000 1.023 55 L CB -0.482 41.404 42.059 -0.287 0.000 1.355 55 L HN 0.323 nan 8.230 nan 0.000 0.545 56 G N 1.118 109.861 108.800 -0.094 0.000 2.520 56 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.248 56 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.248 56 G C 0.189 175.034 174.900 -0.092 0.000 1.161 56 G CA 1.284 46.336 45.100 -0.080 0.000 0.946 56 G HN 1.643 nan 8.290 nan 0.000 0.565 57 V N -2.642 117.213 119.914 -0.098 0.000 3.745 57 V HA -0.103 4.015 4.120 -0.004 0.000 0.517 57 V C 0.342 176.363 176.094 -0.123 0.000 0.682 57 V CA 1.968 64.199 62.300 -0.116 0.000 2.056 57 V CB -1.221 30.510 31.823 -0.153 0.000 2.462 57 V HN 1.948 nan 8.190 nan 0.000 0.513 58 K N 3.895 124.214 120.400 -0.135 0.000 2.380 58 K HA 0.317 4.635 4.320 -0.004 0.000 0.267 58 K C 0.297 176.726 176.600 -0.286 0.000 0.990 58 K CA 0.419 56.602 56.287 -0.174 0.000 0.946 58 K CB 0.382 32.785 32.500 -0.162 0.000 0.937 58 K HN 1.103 nan 8.250 nan 0.000 0.491 59 N N 2.613 121.161 118.700 -0.253 0.000 2.617 59 N HA 0.125 4.863 4.740 -0.004 0.000 0.263 59 N C -1.261 174.139 175.510 -0.185 0.000 1.074 59 N CA -0.620 52.296 53.050 -0.224 0.000 0.841 59 N CB 0.431 38.891 38.487 -0.045 0.000 1.221 59 N HN 0.492 nan 8.380 nan 0.000 0.529 60 H N 1.525 120.588 119.070 -0.012 0.000 2.660 60 H HA 0.392 4.946 4.556 -0.004 0.000 0.374 60 H C -0.482 174.825 175.328 -0.036 0.000 1.291 60 H CA -0.218 55.821 56.048 -0.016 0.000 1.437 60 H CB 1.125 30.881 29.762 -0.010 0.000 1.509 60 H HN 0.380 nan 8.280 nan 0.000 0.614 61 L N 1.071 122.369 121.223 0.125 0.000 2.393 61 L HA 0.378 4.715 4.340 -0.004 0.000 0.260 61 L C -1.656 175.297 176.870 0.139 0.000 1.002 61 L CA -0.707 54.186 54.840 0.088 0.000 0.818 61 L CB 1.900 43.994 42.059 0.058 0.000 1.369 61 L HN 0.304 nan 8.230 nan 0.000 0.412 62 L N 3.286 124.602 121.223 0.155 0.000 2.476 62 L HA 0.364 4.702 4.340 -0.004 0.000 0.269 62 L C -0.972 175.803 176.870 -0.159 0.000 0.965 62 L CA -0.595 54.317 54.840 0.119 0.000 0.845 62 L CB 1.442 43.661 42.059 0.266 0.000 1.259 62 L HN 0.572 nan 8.230 nan 0.000 0.403 63 D N 4.759 124.971 120.400 -0.313 0.000 2.338 63 D HA 0.157 4.795 4.640 -0.004 0.000 0.255 63 D C 0.015 176.040 176.300 -0.459 0.000 1.237 63 D CA -0.069 53.520 54.000 -0.687 0.000 0.883 63 D CB 0.835 41.435 40.800 -0.334 0.000 1.087 63 D HN 0.219 nan 8.370 nan 0.000 0.485 64 M N 3.469 122.698 119.600 -0.618 0.000 3.344 64 M HA 0.050 4.528 4.480 -0.004 0.000 0.224 64 M C 1.137 177.056 176.300 -0.635 0.000 1.164 64 M CA -0.227 54.698 55.300 -0.624 0.000 1.135 64 M CB -0.217 32.000 32.600 -0.639 0.000 1.228 64 M HN 0.331 nan 8.290 nan 0.000 0.586 65 S N -0.437 115.045 115.700 -0.364 0.000 2.486 65 S HA 0.003 4.471 4.470 -0.004 0.000 0.220 65 S C 1.652 176.217 174.600 -0.058 0.000 1.011 65 S CA -0.180 57.952 58.200 -0.113 0.000 0.921 65 S CB -0.447 62.733 63.200 -0.032 0.000 0.785 65 S HN 0.711 nan 8.310 nan 0.000 0.517 66 L N 0.176 121.333 121.223 -0.110 0.000 2.187 66 L HA 0.101 4.439 4.340 -0.004 0.000 0.213 66 L C 2.106 178.929 176.870 -0.079 0.000 1.100 66 L CA 1.144 55.941 54.840 -0.073 0.000 0.765 66 L CB -0.568 41.450 42.059 -0.068 0.000 0.904 66 L HN 0.304 nan 8.230 nan 0.000 0.437 67 L N 1.125 122.274 121.223 -0.123 0.000 2.549 67 L HA -0.084 4.254 4.340 -0.004 0.000 0.230 67 L C 1.866 178.703 176.870 -0.055 0.000 1.162 67 L CA 1.304 56.067 54.840 -0.128 0.000 0.834 67 L CB -0.968 40.962 42.059 -0.215 0.000 0.947 67 L HN 0.411 nan 8.230 nan 0.000 0.452 68 N N -0.871 117.828 118.700 -0.002 0.000 2.463 68 N HA -0.073 4.665 4.740 -0.004 0.000 0.181 68 N C 1.454 176.950 175.510 -0.023 0.000 1.078 68 N CA 0.436 53.486 53.050 -0.000 0.000 0.902 68 N CB 0.079 38.587 38.487 0.034 0.000 0.970 68 N HN 0.573 nan 8.380 nan 0.000 0.451 69 Q N 0.284 120.068 119.800 -0.028 0.000 2.291 69 Q HA 0.060 4.397 4.340 -0.004 0.000 0.205 69 Q C 1.647 177.627 176.000 -0.034 0.000 0.970 69 Q CA 0.695 56.482 55.803 -0.026 0.000 0.876 69 Q CB 0.083 28.805 28.738 -0.027 0.000 0.935 69 Q HN 0.369 nan 8.270 nan 0.000 0.455 70 L N 0.002 121.195 121.223 -0.049 0.000 2.446 70 L HA 0.155 4.493 4.340 -0.004 0.000 0.219 70 L C 0.907 177.746 176.870 -0.051 0.000 1.116 70 L CA -0.556 54.251 54.840 -0.056 0.000 0.844 70 L CB -0.259 41.750 42.059 -0.084 0.000 0.970 70 L HN 0.038 nan 8.230 nan 0.000 0.457 71 A N 0.776 123.566 122.820 -0.050 0.000 2.531 71 A HA 0.139 4.457 4.320 -0.004 0.000 0.236 71 A C -1.422 176.153 177.584 -0.015 0.000 1.062 71 A CA -0.902 51.111 52.037 -0.040 0.000 0.760 71 A CB -0.045 18.930 19.000 -0.042 0.000 0.995 71 A HN -0.010 nan 8.150 nan 0.000 0.501 72 P HA -0.286 nan 4.420 nan 0.000 0.214 72 P C 1.134 178.436 177.300 0.002 0.000 1.164 72 P CA 2.142 65.250 63.100 0.013 0.000 0.942 72 P CB -0.164 31.553 31.700 0.029 0.000 0.791 73 N N -0.109 118.591 118.700 0.000 0.000 2.037 73 N HA -0.219 4.519 4.740 -0.004 0.000 0.196 73 N C 1.757 177.264 175.510 -0.007 0.000 1.034 73 N CA 1.983 55.031 53.050 -0.004 0.000 0.861 73 N CB -1.328 37.155 38.487 -0.007 0.000 1.039 73 N HN 0.129 nan 8.380 nan 0.000 0.427 74 A N 1.196 124.010 122.820 -0.010 0.000 2.131 74 A HA -0.015 4.303 4.320 -0.004 0.000 0.220 74 A C 2.150 179.728 177.584 -0.010 0.000 1.158 74 A CA 0.717 52.748 52.037 -0.010 0.000 0.665 74 A CB -0.620 18.372 19.000 -0.014 0.000 0.795 74 A HN 0.258 nan 8.150 nan 0.000 0.460 75 L N -0.376 120.842 121.223 -0.009 0.000 2.612 75 L HA 0.089 4.427 4.340 -0.004 0.000 0.230 75 L C 0.223 177.090 176.870 -0.006 0.000 1.140 75 L CA 0.082 54.916 54.840 -0.009 0.000 0.896 75 L CB -0.192 41.862 42.059 -0.008 0.000 1.065 75 L HN 0.264 nan 8.230 nan 0.000 0.447 92 T N 1.557 116.139 114.554 0.047 0.000 3.308 92 T HA 0.393 4.741 4.350 -0.004 0.000 0.270 92 T C -0.331 174.395 174.700 0.043 0.000 0.992 92 T CA -0.270 61.841 62.100 0.019 0.000 0.931 92 T CB -0.581 68.270 68.868 -0.029 0.000 1.142 92 T HN 0.394 nan 8.240 nan 0.000 0.525 93 F N 2.129 122.044 119.950 -0.057 0.000 2.410 93 F HA 0.598 5.122 4.527 -0.004 0.000 0.348 93 F C -0.562 175.199 175.800 -0.065 0.000 1.106 93 F CA -1.026 56.938 58.000 -0.060 0.000 1.163 93 F CB 1.106 40.084 39.000 -0.036 0.000 1.129 93 F HN 0.028 nan 8.300 nan 0.000 0.516 94 V N 8.370 127.807 119.914 -0.796 0.000 2.357 94 V HA 0.296 4.413 4.120 -0.004 0.000 0.281 94 V C -2.127 173.464 176.094 -0.838 0.000 1.015 94 V CA -1.553 60.398 62.300 -0.581 0.000 0.827 94 V CB 1.205 32.815 31.823 -0.356 0.000 1.018 94 V HN 0.637 nan 8.190 nan 0.000 0.432 95 P HA 0.227 nan 4.420 nan 0.000 0.271 95 P C 0.818 177.945 177.300 -0.289 0.000 1.216 95 P CA 0.875 63.753 63.100 -0.370 0.000 0.776 95 P CB 1.297 33.015 31.700 0.030 0.000 0.881 96 G N 3.775 112.406 108.800 -0.282 0.000 2.160 96 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.251 96 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.251 96 G C 1.102 175.801 174.900 -0.334 0.000 1.008 96 G CA 0.494 45.420 45.100 -0.290 0.000 0.724 96 G HN 0.730 nan 8.290 nan 0.000 0.514 97 R N -0.491 119.773 120.500 -0.392 0.000 2.159 97 R HA -0.074 4.264 4.340 -0.004 0.000 0.237 97 R C 1.793 177.723 176.300 -0.616 0.000 1.131 97 R CA 1.390 57.179 56.100 -0.519 0.000 0.982 97 R CB -0.409 29.679 30.300 -0.354 0.000 0.868 97 R HN 0.325 nan 8.270 nan 0.000 0.453 98 N N 0.793 119.347 118.700 -0.243 0.000 2.457 98 N HA -0.038 4.699 4.740 -0.004 0.000 0.180 98 N C 1.381 176.930 175.510 0.065 0.000 1.050 98 N CA 0.416 53.479 53.050 0.023 0.000 0.906 98 N CB 0.108 38.629 38.487 0.056 0.000 0.968 98 N HN 0.261 nan 8.380 nan 0.000 0.445 99 L N 0.621 121.815 121.223 -0.047 0.000 2.478 99 L HA 0.026 4.364 4.340 -0.004 0.000 0.223 99 L C 1.291 178.158 176.870 -0.004 0.000 1.140 99 L CA 0.757 55.683 54.840 0.143 0.000 0.842 99 L CB -0.035 42.063 42.059 0.065 0.000 0.953 99 L HN -0.085 nan 8.230 nan 0.000 0.452 100 V N -0.993 118.780 119.914 -0.236 0.000 2.949 100 V HA -0.101 4.017 4.120 -0.004 0.000 0.245 100 V C 2.101 178.041 176.094 -0.256 0.000 1.086 100 V CA 0.654 62.789 62.300 -0.275 0.000 1.097 100 V CB -0.229 31.271 31.823 -0.538 0.000 0.762 100 V HN 0.192 nan 8.190 nan 0.000 0.470 101 F N 0.038 119.841 119.950 -0.246 0.000 2.206 101 F HA -0.013 4.512 4.527 -0.004 0.000 0.298 101 F C 2.040 177.855 175.800 0.024 0.000 1.090 101 F CA 1.094 58.831 58.000 -0.438 0.000 1.323 101 F CB -0.776 37.946 39.000 -0.463 0.000 1.028 101 F HN 0.050 nan 8.300 nan 0.000 0.492 102 L N -0.366 121.005 121.223 0.247 0.000 2.072 102 L HA -0.172 4.166 4.340 -0.004 0.000 0.205 102 L C 2.670 179.610 176.870 0.117 0.000 1.079 102 L CA 1.417 56.371 54.840 0.190 0.000 0.752 102 L CB -0.842 41.293 42.059 0.127 0.000 0.906 102 L HN 0.207 nan 8.230 nan 0.000 0.436 103 S N -0.223 115.536 115.700 0.099 0.000 2.370 103 S HA -0.222 4.246 4.470 -0.004 0.000 0.226 103 S C 1.909 176.527 174.600 0.030 0.000 1.033 103 S CA 1.150 59.367 58.200 0.028 0.000 1.011 103 S CB -0.959 62.260 63.200 0.031 0.000 0.852 103 S HN 0.247 nan 8.310 nan 0.000 0.457 104 F N 2.548 122.499 119.950 0.001 0.000 2.051 104 F HA 0.018 4.542 4.527 -0.004 0.000 0.296 104 F C 3.022 178.909 175.800 0.145 0.000 1.122 104 F CA 1.137 59.181 58.000 0.075 0.000 1.201 104 F CB -0.904 38.162 39.000 0.111 0.000 0.978 104 F HN 0.285 nan 8.300 nan 0.000 0.472 105 A N -1.035 122.058 122.820 0.456 0.000 1.917 105 A HA -0.293 4.025 4.320 -0.004 0.000 0.219 105 A C 2.277 179.893 177.584 0.054 0.000 1.182 105 A CA 2.249 54.463 52.037 0.294 0.000 0.633 105 A CB -1.413 17.775 19.000 0.313 0.000 0.819 105 A HN 0.368 nan 8.150 nan 0.000 0.448 106 S N -0.818 114.842 115.700 -0.067 0.000 2.400 106 S HA -0.126 4.341 4.470 -0.004 0.000 0.232 106 S C 1.835 176.258 174.600 -0.295 0.000 1.025 106 S CA 1.428 59.406 58.200 -0.370 0.000 0.993 106 S CB -0.452 62.519 63.200 -0.380 0.000 0.808 106 S HN 0.426 nan 8.310 nan 0.000 0.478 107 I N 1.090 121.581 120.570 -0.131 0.000 2.233 107 I HA -0.067 4.101 4.170 -0.004 0.000 0.243 107 I C 2.317 178.454 176.117 0.034 0.000 1.093 107 I CA 0.913 62.161 61.300 -0.087 0.000 1.380 107 I CB -1.399 36.469 38.000 -0.219 0.000 1.067 107 I HN 0.361 nan 8.210 nan 0.000 0.413 108 L N 1.199 122.445 121.223 0.039 0.000 2.012 108 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 108 L C 2.758 179.692 176.870 0.106 0.000 1.073 108 L CA 1.776 56.654 54.840 0.062 0.000 0.748 108 L CB -0.325 41.782 42.059 0.080 0.000 0.891 108 L HN 0.205 nan 8.230 nan 0.000 0.431 109 A N -0.954 121.928 122.820 0.103 0.000 1.997 109 A HA -0.338 3.980 4.320 -0.004 0.000 0.221 109 A C 2.066 179.831 177.584 0.303 0.000 1.172 109 A CA 2.103 54.242 52.037 0.171 0.000 0.645 109 A CB -1.065 18.003 19.000 0.113 0.000 0.813 109 A HN 0.664 nan 8.150 nan 0.000 0.454 110 Y N 0.416 120.847 120.300 0.218 0.000 2.070 110 Y HA -0.245 4.303 4.550 -0.004 0.000 0.279 110 Y C 2.705 178.663 175.900 0.096 0.000 1.134 110 Y CA 2.306 60.552 58.100 0.243 0.000 1.113 110 Y CB -0.351 38.230 38.460 0.202 0.000 0.981 110 Y HN 0.346 nan 8.280 nan 0.000 0.487 111 Q N -0.333 119.693 119.800 0.378 0.000 2.112 111 Q HA -0.219 4.119 4.340 -0.004 0.000 0.206 111 Q C 2.205 178.253 176.000 0.079 0.000 0.987 111 Q CA 1.862 57.789 55.803 0.206 0.000 0.858 111 Q CB -0.728 28.067 28.738 0.096 0.000 0.905 111 Q HN 0.577 nan 8.270 nan 0.000 0.420 112 I N -0.317 120.290 120.570 0.062 0.000 3.684 112 I HA 0.096 4.264 4.170 -0.004 0.000 0.304 112 I C 0.909 177.046 176.117 0.032 0.000 1.278 112 I CA 1.024 62.347 61.300 0.038 0.000 1.272 112 I CB -0.132 37.906 38.000 0.062 0.000 1.029 112 I HN 0.364 nan 8.210 nan 0.000 0.458 113 G N 0.590 109.395 108.800 0.009 0.000 2.143 113 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.249 113 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.249 113 G C 0.537 175.432 174.900 -0.008 0.000 0.981 113 G CA 0.165 45.241 45.100 -0.039 0.000 0.665 113 G HN 0.845 nan 8.290 nan 0.000 0.528 114 A N -0.467 122.388 122.820 0.059 0.000 2.340 114 A HA 0.811 5.129 4.320 -0.004 0.000 0.268 114 A C 1.163 178.809 177.584 0.104 0.000 1.100 114 A CA 0.664 52.746 52.037 0.075 0.000 0.803 114 A CB 0.685 19.740 19.000 0.091 0.000 1.043 114 A HN 0.535 nan 8.150 nan 0.000 0.488 115 R N 0.125 120.636 120.500 0.019 0.000 2.250 115 R HA 0.067 4.405 4.340 -0.004 0.000 0.194 115 R C -0.464 175.715 176.300 -0.201 0.000 0.927 115 R CA 0.166 56.177 56.100 -0.149 0.000 1.052 115 R CB 0.115 30.207 30.300 -0.346 0.000 1.055 115 R HN 0.879 nan 8.270 nan 0.000 0.537 116 H N 0.732 119.850 119.070 0.081 0.000 2.541 116 H HA 0.242 4.796 4.556 -0.004 0.000 0.316 116 H C -0.792 174.593 175.328 0.096 0.000 1.043 116 H CA -0.719 55.399 56.048 0.117 0.000 1.232 116 H CB 1.579 31.233 29.762 -0.179 0.000 1.406 116 H HN -0.034 nan 8.280 nan 0.000 0.469 117 I N 4.484 125.195 120.570 0.235 0.000 2.321 117 I HA 0.116 4.283 4.170 -0.004 0.000 0.291 117 I C 0.042 176.305 176.117 0.242 0.000 0.998 117 I CA -0.334 61.059 61.300 0.154 0.000 1.227 117 I CB 0.812 38.840 38.000 0.046 0.000 1.368 117 I HN 0.364 nan 8.210 nan 0.000 0.466 118 I N 5.335 126.038 120.570 0.222 0.000 2.412 118 I HA 0.572 4.740 4.170 -0.004 0.000 0.296 118 I C 0.324 176.548 176.117 0.178 0.000 0.987 118 I CA -0.072 61.388 61.300 0.267 0.000 1.180 118 I CB 1.821 40.016 38.000 0.324 0.000 1.340 118 I HN 0.576 nan 8.210 nan 0.000 0.455 119 T N 2.911 117.549 114.554 0.140 0.000 2.900 119 T HA 0.630 4.978 4.350 -0.004 0.000 0.303 119 T C 0.393 175.124 174.700 0.052 0.000 1.142 119 T CA -0.448 61.715 62.100 0.105 0.000 1.007 119 T CB 1.441 70.373 68.868 0.107 0.000 1.156 119 T HN 0.670 nan 8.240 nan 0.000 0.490 120 G N 1.512 110.340 108.800 0.047 0.000 3.502 120 G HA2 0.328 4.286 3.960 -0.004 0.000 0.267 120 G HA3 0.328 4.286 3.960 -0.004 0.000 0.267 120 G C 0.598 175.496 174.900 -0.004 0.000 1.090 120 G CA 0.210 45.313 45.100 0.004 0.000 0.795 120 G HN 1.124 nan 8.290 nan 0.000 0.535 121 V N 0.530 120.454 119.914 0.016 0.000 2.304 121 V HA 0.256 4.374 4.120 -0.004 0.000 0.239 121 V C 0.965 177.043 176.094 -0.027 0.000 1.201 121 V CA -1.842 60.475 62.300 0.027 0.000 1.254 121 V CB -2.031 29.842 31.823 0.085 0.000 1.335 121 V HN 0.399 nan 8.190 nan 0.000 0.491 122 C N 2.204 121.479 119.300 -0.041 0.000 2.644 122 C HA 0.388 4.846 4.460 -0.004 0.000 0.417 122 C C 1.481 176.438 174.990 -0.055 0.000 1.304 122 C CA -0.179 58.783 59.018 -0.094 0.000 2.035 122 C CB 0.496 28.205 27.740 -0.051 0.000 2.673 122 C HN 0.948 nan 8.230 nan 0.000 0.602 123 E N 0.947 121.065 120.200 -0.137 0.000 2.435 123 E HA -0.062 4.285 4.350 -0.004 0.000 0.195 123 E C 1.012 177.657 176.600 0.074 0.000 1.029 123 E CA 0.723 57.104 56.400 -0.032 0.000 0.865 123 E CB 0.122 29.767 29.700 -0.091 0.000 0.833 123 E HN 0.951 nan 8.360 nan 0.000 0.510 124 T N 1.327 115.926 114.554 0.075 0.000 4.508 124 T HA 0.059 4.407 4.350 -0.004 0.000 0.232 124 T C -0.466 174.322 174.700 0.147 0.000 1.027 124 T CA -0.464 61.719 62.100 0.139 0.000 0.999 124 T CB -0.473 68.479 68.868 0.140 0.000 1.402 124 T HN 0.069 nan 8.240 nan 0.000 1.003 125 D N 1.327 121.821 120.400 0.157 0.000 2.757 125 D HA 0.139 4.777 4.640 -0.004 0.000 0.249 125 D C 0.857 177.283 176.300 0.210 0.000 1.168 125 D CA -1.311 52.821 54.000 0.220 0.000 0.870 125 D CB 0.946 41.867 40.800 0.202 0.000 1.411 125 D HN 0.310 nan 8.370 nan 0.000 0.525 126 F N 2.104 122.092 119.950 0.063 0.000 2.115 126 F HA -0.265 4.260 4.527 -0.003 0.000 0.300 126 F C 1.973 177.766 175.800 -0.013 0.000 1.092 126 F CA 1.659 59.680 58.000 0.035 0.000 1.245 126 F CB -0.674 38.351 39.000 0.041 0.000 0.995 126 F HN 0.309 nan 8.300 nan 0.000 0.481 127 S N 0.406 115.515 115.700 -0.985 0.000 2.428 127 S HA 0.084 4.552 4.470 -0.004 0.000 0.230 127 S C 1.810 176.077 174.600 -0.554 0.000 1.014 127 S CA 0.422 58.027 58.200 -0.993 0.000 0.957 127 S CB -1.438 61.159 63.200 -1.005 0.000 0.784 127 S HN 1.082 nan 8.310 nan 0.000 0.499 128 G N 1.384 110.048 108.800 -0.226 0.000 2.396 128 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.288 128 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.288 128 G C -0.190 174.653 174.900 -0.094 0.000 0.926 128 G CA 0.328 45.384 45.100 -0.074 0.000 1.211 128 G HN 0.611 nan 8.290 nan 0.000 0.496 129 Y N -0.064 120.201 120.300 -0.058 0.000 2.811 129 Y HA 0.059 4.606 4.550 -0.004 0.000 0.334 129 Y C 0.361 176.225 175.900 -0.059 0.000 1.247 129 Y CA -0.773 57.297 58.100 -0.050 0.000 1.526 129 Y CB 0.373 38.815 38.460 -0.031 0.000 1.284 129 Y HN 0.206 nan 8.280 nan 0.000 0.586 130 P HA -0.251 nan 4.420 nan 0.000 0.218 130 P C 0.352 177.577 177.300 -0.126 0.000 1.154 130 P CA 2.076 65.172 63.100 -0.007 0.000 0.872 130 P CB 0.084 31.772 31.700 -0.019 0.000 0.790 131 D N -1.489 118.726 120.400 -0.309 0.000 2.870 131 D HA 0.061 4.699 4.640 -0.004 0.000 0.241 131 D C 0.589 176.752 176.300 -0.228 0.000 1.234 131 D CA -0.552 52.935 54.000 -0.855 0.000 0.844 131 D CB -1.168 39.015 40.800 -1.029 0.000 1.051 131 D HN 0.140 nan 8.370 nan 0.000 0.469 132 C N -0.539 118.788 119.300 0.045 0.000 4.259 132 C HA 0.208 4.666 4.460 -0.004 0.000 0.404 132 C C 0.760 175.823 174.990 0.122 0.000 1.673 132 C CA -0.473 58.619 59.018 0.125 0.000 2.002 132 C CB 0.084 27.892 27.740 0.113 0.000 3.094 132 C HN 0.256 nan 8.230 nan 0.000 0.681 133 R N 1.663 122.252 120.500 0.148 0.000 2.594 133 R HA 0.192 4.530 4.340 -0.004 0.000 0.272 133 R C 0.815 177.194 176.300 0.130 0.000 1.074 133 R CA 0.044 56.219 56.100 0.125 0.000 1.105 133 R CB 0.622 31.007 30.300 0.142 0.000 1.008 133 R HN 0.198 nan 8.270 nan 0.000 0.472 134 D N 1.998 122.424 120.400 0.044 0.000 2.126 134 D HA -0.232 4.406 4.640 -0.004 0.000 0.190 134 D C 1.068 177.422 176.300 0.090 0.000 1.001 134 D CA 1.912 55.924 54.000 0.020 0.000 0.841 134 D CB 0.275 41.157 40.800 0.137 0.000 0.949 134 D HN 0.616 nan 8.370 nan 0.000 0.446 135 E N -0.834 119.452 120.200 0.143 0.000 2.035 135 E HA -0.248 4.100 4.350 -0.004 0.000 0.204 135 E C 2.083 178.736 176.600 0.089 0.000 1.025 135 E CA 1.337 57.809 56.400 0.118 0.000 0.835 135 E CB -0.492 29.289 29.700 0.135 0.000 0.764 135 E HN 0.423 nan 8.360 nan 0.000 0.457 136 F N 1.777 121.748 119.950 0.035 0.000 2.087 136 F HA -0.280 4.245 4.527 -0.004 0.000 0.299 136 F C 2.147 177.956 175.800 0.016 0.000 1.100 136 F CA 1.472 59.487 58.000 0.025 0.000 1.226 136 F CB -0.593 38.422 39.000 0.025 0.000 0.983 136 F HN -0.184 nan 8.300 nan 0.000 0.479 137 V N 1.377 121.067 119.914 -0.373 0.000 2.287 137 V HA -0.324 3.794 4.120 -0.004 0.000 0.248 137 V C 2.594 178.500 176.094 -0.313 0.000 1.053 137 V CA 2.305 64.341 62.300 -0.439 0.000 1.027 137 V CB -0.785 30.956 31.823 -0.136 0.000 0.646 137 V HN 0.311 nan 8.190 nan 0.000 0.447 138 K N 0.109 120.414 120.400 -0.159 0.000 2.002 138 K HA -0.174 4.144 4.320 -0.004 0.000 0.209 138 K C 2.507 179.039 176.600 -0.114 0.000 1.048 138 K CA 1.797 58.029 56.287 -0.092 0.000 0.930 138 K CB -0.753 31.738 32.500 -0.015 0.000 0.714 138 K HN 0.484 nan 8.250 nan 0.000 0.438 139 S N 1.008 116.635 115.700 -0.122 0.000 2.383 139 S HA -0.188 4.280 4.470 -0.004 0.000 0.229 139 S C 2.294 176.797 174.600 -0.161 0.000 1.030 139 S CA 1.493 59.634 58.200 -0.099 0.000 1.002 139 S CB -0.448 62.723 63.200 -0.047 0.000 0.829 139 S HN 0.457 nan 8.310 nan 0.000 0.467 140 C N 1.579 120.676 119.300 -0.338 0.000 2.432 140 C HA 0.044 4.502 4.460 -0.004 0.000 0.280 140 C C 2.511 177.381 174.990 -0.200 0.000 1.353 140 C CA 1.123 59.927 59.018 -0.357 0.000 1.766 140 C CB -2.225 25.076 27.740 -0.731 0.000 1.924 140 C HN 0.812 nan 8.230 nan 0.000 0.509 141 N N -0.304 118.296 118.700 -0.167 0.000 2.080 141 N HA -0.126 4.612 4.740 -0.004 0.000 0.189 141 N C 1.721 177.214 175.510 -0.029 0.000 1.036 141 N CA 1.668 54.667 53.050 -0.084 0.000 0.846 141 N CB 0.031 38.476 38.487 -0.070 0.000 1.015 141 N HN 0.349 nan 8.380 nan 0.000 0.423 142 V N 0.925 120.818 119.914 -0.034 0.000 2.282 142 V HA -0.262 3.856 4.120 -0.004 0.000 0.249 142 V C 2.271 178.366 176.094 0.002 0.000 1.057 142 V CA 2.013 64.309 62.300 -0.007 0.000 1.032 142 V CB -0.990 30.826 31.823 -0.011 0.000 0.645 142 V HN 0.452 nan 8.190 nan 0.000 0.447 143 T N 0.864 115.407 114.554 -0.019 0.000 2.607 143 T HA -0.223 4.124 4.350 -0.004 0.000 0.267 143 T C 1.973 176.678 174.700 0.007 0.000 1.049 143 T CA 2.363 64.457 62.100 -0.010 0.000 1.162 143 T CB -0.542 68.310 68.868 -0.026 0.000 0.863 143 T HN 0.522 nan 8.240 nan 0.000 0.424 144 V N 1.556 121.468 119.914 -0.004 0.000 2.324 144 V HA -0.240 3.878 4.120 -0.004 0.000 0.250 144 V C 2.093 178.276 176.094 0.149 0.000 1.060 144 V CA 2.173 64.487 62.300 0.022 0.000 1.042 144 V CB -1.149 30.629 31.823 -0.074 0.000 0.650 144 V HN 0.278 nan 8.190 nan 0.000 0.450 145 N N 0.920 119.724 118.700 0.174 0.000 2.094 145 N HA -0.091 4.646 4.740 -0.004 0.000 0.191 145 N C 1.692 177.268 175.510 0.111 0.000 1.023 145 N CA 2.086 55.251 53.050 0.192 0.000 0.857 145 N CB -0.626 37.926 38.487 0.108 0.000 1.013 145 N HN 0.547 nan 8.380 nan 0.000 0.426 146 L N -0.350 120.914 121.223 0.068 0.000 2.217 146 L HA 0.006 4.344 4.340 -0.004 0.000 0.211 146 L C 2.033 178.929 176.870 0.044 0.000 1.107 146 L CA 0.704 55.570 54.840 0.043 0.000 0.783 146 L CB -0.349 41.724 42.059 0.024 0.000 0.919 146 L HN 0.175 nan 8.230 nan 0.000 0.442 147 A N -0.214 122.639 122.820 0.054 0.000 2.119 147 A HA -0.037 4.281 4.320 -0.004 0.000 0.216 147 A C 1.818 179.432 177.584 0.050 0.000 1.152 147 A CA 0.968 53.024 52.037 0.032 0.000 0.708 147 A CB -0.003 19.001 19.000 0.007 0.000 0.805 147 A HN 0.442 nan 8.150 nan 0.000 0.460 148 M N -2.012 117.665 119.600 0.130 0.000 2.414 148 M HA 0.259 4.737 4.480 -0.004 0.000 0.393 148 M C -0.434 175.974 176.300 0.180 0.000 1.055 148 M CA 0.045 55.460 55.300 0.191 0.000 0.937 148 M CB -0.362 32.477 32.600 0.399 0.000 1.631 148 M HN 0.332 nan 8.290 nan 0.000 0.567 149 E N 2.278 122.534 120.200 0.093 0.000 2.238 149 E HA -0.216 4.132 4.350 -0.004 0.000 0.219 149 E C -0.127 176.460 176.600 -0.022 0.000 1.275 149 E CA 0.891 57.312 56.400 0.035 0.000 0.714 149 E CB -1.208 28.511 29.700 0.032 0.000 1.154 149 E HN 0.410 nan 8.360 nan 0.000 0.363 150 K N 0.298 120.654 120.400 -0.073 0.000 2.507 150 K HA 0.357 4.675 4.320 -0.004 0.000 0.252 150 K C -2.905 173.464 176.600 -0.384 0.000 0.943 150 K CA -2.433 53.652 56.287 -0.335 0.000 0.808 150 K CB 1.401 33.547 32.500 -0.592 0.000 1.142 150 K HN -0.300 nan 8.250 nan 0.000 0.426 151 P HA 0.086 nan 4.420 nan 0.000 0.238 151 P C -0.936 176.233 177.300 -0.219 0.000 1.729 151 P CA -0.011 62.973 63.100 -0.193 0.000 1.055 151 P CB -0.384 31.233 31.700 -0.138 0.000 1.980 152 F N 0.214 120.117 119.950 -0.078 0.000 2.490 152 F HA 0.132 4.657 4.527 -0.004 0.000 0.336 152 F C 1.155 176.876 175.800 -0.132 0.000 1.178 152 F CA 0.105 58.037 58.000 -0.113 0.000 1.301 152 F CB 0.637 39.598 39.000 -0.064 0.000 1.175 152 F HN -0.154 nan 8.300 nan 0.000 0.593 153 V N 4.126 124.078 119.914 0.063 0.000 2.439 153 V HA 0.253 4.371 4.120 -0.004 0.000 0.277 153 V C -0.143 175.855 176.094 -0.161 0.000 1.008 153 V CA -0.678 61.574 62.300 -0.081 0.000 0.846 153 V CB 0.860 32.644 31.823 -0.066 0.000 1.031 153 V HN 0.465 nan 8.190 nan 0.000 0.441 154 I N 4.632 125.120 120.570 -0.137 0.000 2.471 154 I HA 0.319 4.487 4.170 -0.004 0.000 0.286 154 I C 0.085 176.084 176.117 -0.197 0.000 1.079 154 I CA -0.073 61.169 61.300 -0.096 0.000 1.398 154 I CB 0.303 38.259 38.000 -0.073 0.000 1.403 154 I HN 0.525 nan 8.210 nan 0.000 0.530 155 H N 4.589 123.735 119.070 0.127 0.000 2.481 155 H HA 0.321 4.875 4.556 -0.004 0.000 0.333 155 H C -0.178 175.144 175.328 -0.010 0.000 1.066 155 H CA -0.467 55.648 56.048 0.111 0.000 1.209 155 H CB 1.936 31.867 29.762 0.282 0.000 1.445 155 H HN 0.546 nan 8.280 nan 0.000 0.488 156 T N 0.551 115.099 114.554 -0.009 0.000 3.150 156 T HA 0.167 4.515 4.350 -0.004 0.000 0.383 156 T C -1.977 172.576 174.700 -0.246 0.000 1.313 156 T CA -1.668 60.360 62.100 -0.119 0.000 1.235 156 T CB 1.363 70.138 68.868 -0.156 0.000 1.088 156 T HN 0.349 nan 8.240 nan 0.000 0.556 157 P HA 0.126 nan 4.420 nan 0.000 0.239 157 P C 0.669 177.753 177.300 -0.359 0.000 1.184 157 P CA 0.236 62.985 63.100 -0.585 0.000 0.760 157 P CB 0.205 31.150 31.700 -1.258 0.000 0.884 158 L N -2.275 118.796 121.223 -0.254 0.000 2.959 158 L HA 0.278 4.616 4.340 -0.004 0.000 0.259 158 L C 2.066 178.819 176.870 -0.196 0.000 1.185 158 L CA -0.299 54.439 54.840 -0.171 0.000 0.998 158 L CB -0.289 41.698 42.059 -0.119 0.000 1.337 158 L HN -0.146 nan 8.230 nan 0.000 0.555 159 M N 0.939 120.329 119.600 -0.351 0.000 2.106 159 M HA -0.178 4.300 4.480 -0.004 0.000 0.259 159 M C 0.781 176.670 176.300 -0.686 0.000 1.068 159 M CA 2.215 57.114 55.300 -0.668 0.000 1.100 159 M CB -0.383 31.574 32.600 -1.071 0.000 1.351 159 M HN 0.296 nan 8.290 nan 0.000 0.404 160 W N 0.487 121.789 121.300 0.003 0.000 2.764 160 W HA 0.471 5.129 4.660 -0.004 0.000 0.427 160 W C -0.906 175.621 176.519 0.014 0.000 0.896 160 W CA -0.834 56.520 57.345 0.015 0.000 2.307 160 W CB 0.119 29.586 29.460 0.013 0.000 1.192 160 W HN -0.062 nan 8.180 nan 0.000 0.731 161 L N 1.705 123.014 121.223 0.143 0.000 2.354 161 L HA 0.463 4.801 4.340 -0.004 0.000 0.269 161 L C -0.048 176.880 176.870 0.097 0.000 1.005 161 L CA -1.131 53.772 54.840 0.105 0.000 0.819 161 L CB 1.755 43.838 42.059 0.039 0.000 1.311 161 L HN 0.026 nan 8.230 nan 0.000 0.423 162 N N 0.020 118.784 118.700 0.106 0.000 2.502 162 N HA 0.252 4.989 4.740 -0.004 0.000 0.280 162 N C 0.342 175.922 175.510 0.117 0.000 1.223 162 N CA -0.930 52.189 53.050 0.114 0.000 0.966 162 N CB 1.017 39.577 38.487 0.122 0.000 1.203 162 N HN 0.396 nan 8.380 nan 0.000 0.565 163 K N -0.285 120.203 120.400 0.145 0.000 2.074 163 K HA -0.119 4.199 4.320 -0.004 0.000 0.209 163 K C 1.700 178.501 176.600 0.334 0.000 1.048 163 K CA 1.830 58.238 56.287 0.201 0.000 0.926 163 K CB -0.743 31.905 32.500 0.246 0.000 0.713 163 K HN 0.668 nan 8.250 nan 0.000 0.444 164 A N 0.342 123.333 122.820 0.285 0.000 2.067 164 A HA -0.128 4.189 4.320 -0.004 0.000 0.219 164 A C 1.636 179.321 177.584 0.168 0.000 1.158 164 A CA 1.557 53.766 52.037 0.288 0.000 0.661 164 A CB -0.326 18.800 19.000 0.210 0.000 0.801 164 A HN 0.472 nan 8.150 nan 0.000 0.452 165 E N -1.280 118.990 120.200 0.118 0.000 2.340 165 E HA -0.030 4.318 4.350 -0.004 0.000 0.194 165 E C 1.620 178.217 176.600 -0.005 0.000 0.996 165 E CA 0.873 57.298 56.400 0.043 0.000 0.869 165 E CB 0.046 29.786 29.700 0.067 0.000 0.835 165 E HN 0.540 nan 8.360 nan 0.000 0.493 166 T N 0.066 114.627 114.554 0.012 0.000 2.812 166 T HA -0.118 4.230 4.350 -0.004 0.000 0.264 166 T C 1.203 175.837 174.700 -0.110 0.000 1.042 166 T CA 0.814 62.871 62.100 -0.072 0.000 1.140 166 T CB -0.216 68.580 68.868 -0.119 0.000 0.870 166 T HN 0.305 nan 8.240 nan 0.000 0.445 167 W N 1.817 123.041 121.300 -0.128 0.000 2.381 167 W HA -0.015 4.644 4.660 -0.002 0.000 0.301 167 W C 2.489 178.714 176.519 -0.491 0.000 1.205 167 W CA 0.734 57.971 57.345 -0.181 0.000 1.285 167 W CB -0.180 29.230 29.460 -0.083 0.000 1.133 167 W HN 0.110 nan 8.180 nan 0.000 0.521 168 K N 0.612 120.669 120.400 -0.572 0.000 2.280 168 K HA -0.179 4.139 4.320 -0.004 0.000 0.202 168 K C 1.673 178.154 176.600 -0.199 0.000 1.047 168 K CA 1.350 57.177 56.287 -0.765 0.000 0.942 168 K CB -0.585 31.632 32.500 -0.472 0.000 0.739 168 K HN 0.168 nan 8.250 nan 0.000 0.457 169 L N -0.087 121.077 121.223 -0.098 0.000 2.102 169 L HA 0.246 4.584 4.340 -0.004 0.000 0.202 169 L C 2.169 179.060 176.870 0.035 0.000 1.076 169 L CA 1.732 56.569 54.840 -0.005 0.000 0.761 169 L CB -0.932 41.123 42.059 -0.006 0.000 0.921 169 L HN 0.190 nan 8.230 nan 0.000 0.444 170 A N -0.547 122.285 122.820 0.020 0.000 1.883 170 A HA -0.317 4.001 4.320 -0.004 0.000 0.217 170 A C 2.064 179.717 177.584 0.114 0.000 1.186 170 A CA 2.169 54.246 52.037 0.065 0.000 0.624 170 A CB -1.149 17.874 19.000 0.039 0.000 0.822 170 A HN 0.581 nan 8.150 nan 0.000 0.444 171 D N -0.851 119.626 120.400 0.129 0.000 2.092 171 D HA -0.208 4.430 4.640 -0.004 0.000 0.193 171 D C 1.910 178.295 176.300 0.141 0.000 0.994 171 D CA 1.700 55.811 54.000 0.184 0.000 0.828 171 D CB -0.163 40.796 40.800 0.264 0.000 0.963 171 D HN 0.421 nan 8.370 nan 0.000 0.450 172 E N -0.861 119.404 120.200 0.109 0.000 2.333 172 E HA -0.095 4.253 4.350 -0.004 0.000 0.198 172 E C 1.506 178.156 176.600 0.082 0.000 1.007 172 E CA 0.395 56.853 56.400 0.097 0.000 0.845 172 E CB -0.205 29.547 29.700 0.086 0.000 0.766 172 E HN 0.256 nan 8.360 nan 0.000 0.507 173 L N -1.100 120.174 121.223 0.085 0.000 2.558 173 L HA 0.287 4.625 4.340 -0.004 0.000 0.225 173 L C 1.540 178.443 176.870 0.055 0.000 1.128 173 L CA 1.234 56.116 54.840 0.069 0.000 0.868 173 L CB -0.109 42.002 42.059 0.087 0.000 1.006 173 L HN 0.325 nan 8.230 nan 0.000 0.454 174 G N -1.237 107.610 108.800 0.078 0.000 2.176 174 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.253 174 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.253 174 G C 0.873 175.830 174.900 0.095 0.000 0.979 174 G CA 0.441 45.585 45.100 0.074 0.000 0.641 174 G HN 0.644 nan 8.290 nan 0.000 0.530 175 A N -0.508 122.386 122.820 0.122 0.000 2.535 175 A HA 0.681 4.999 4.320 -0.004 0.000 0.273 175 A C 1.842 179.565 177.584 0.231 0.000 1.267 175 A CA 0.988 53.134 52.037 0.182 0.000 0.940 175 A CB 0.019 19.129 19.000 0.183 0.000 1.101 175 A HN 1.064 nan 8.150 nan 0.000 0.521 176 L N 0.381 121.739 121.223 0.226 0.000 2.010 176 L HA -0.258 4.080 4.340 -0.004 0.000 0.219 176 L C 1.711 178.760 176.870 0.299 0.000 1.077 176 L CA 2.651 57.672 54.840 0.302 0.000 0.773 176 L CB -0.326 41.938 42.059 0.342 0.000 0.892 176 L HN 0.488 nan 8.230 nan 0.000 0.436 177 D N -1.625 118.921 120.400 0.244 0.000 2.183 177 D HA -0.192 4.446 4.640 -0.004 0.000 0.203 177 D C 2.023 178.419 176.300 0.161 0.000 0.969 177 D CA 1.278 55.395 54.000 0.195 0.000 0.842 177 D CB -0.134 40.764 40.800 0.163 0.000 0.957 177 D HN 0.393 nan 8.370 nan 0.000 0.484 178 F N 2.262 122.259 119.950 0.079 0.000 2.069 178 F HA -0.232 4.293 4.527 -0.004 0.000 0.298 178 F C 2.223 178.051 175.800 0.047 0.000 1.113 178 F CA 1.092 59.122 58.000 0.051 0.000 1.214 178 F CB -0.507 38.513 39.000 0.034 0.000 0.978 178 F HN -0.257 nan 8.300 nan 0.000 0.474 179 V N 1.023 120.923 119.914 -0.023 0.000 2.287 179 V HA -0.345 3.773 4.120 -0.004 0.000 0.248 179 V C 2.516 178.523 176.094 -0.145 0.000 1.053 179 V CA 2.355 64.571 62.300 -0.139 0.000 1.027 179 V CB -0.931 30.843 31.823 -0.081 0.000 0.646 179 V HN 0.355 nan 8.190 nan 0.000 0.447 180 K N 0.786 121.208 120.400 0.036 0.000 1.987 180 K HA -0.245 4.073 4.320 -0.004 0.000 0.216 180 K C 1.864 178.452 176.600 -0.020 0.000 1.051 180 K CA 2.253 58.611 56.287 0.119 0.000 0.942 180 K CB -0.279 32.337 32.500 0.193 0.000 0.722 180 K HN 0.544 nan 8.250 nan 0.000 0.444 181 N N 0.418 119.080 118.700 -0.062 0.000 2.457 181 N HA -0.074 4.663 4.740 -0.004 0.000 0.180 181 N C 0.705 176.125 175.510 -0.150 0.000 1.050 181 N CA 1.088 54.086 53.050 -0.086 0.000 0.906 181 N CB -0.190 38.266 38.487 -0.053 0.000 0.968 181 N HN 0.403 nan 8.380 nan 0.000 0.445 182 N N -0.277 118.257 118.700 -0.275 0.000 2.482 182 N HA -0.030 4.708 4.740 -0.004 0.000 0.179 182 N C 0.255 175.632 175.510 -0.221 0.000 1.039 182 N CA 0.307 53.168 53.050 -0.315 0.000 0.884 182 N CB 0.214 38.307 38.487 -0.656 0.000 1.113 182 N HN 0.132 nan 8.380 nan 0.000 0.440 183 T N -0.110 114.316 114.554 -0.213 0.000 2.913 183 T HA 0.328 4.675 4.350 -0.004 0.000 0.297 183 T C -0.200 174.432 174.700 -0.113 0.000 1.029 183 T CA -0.678 61.339 62.100 -0.138 0.000 1.104 183 T CB 1.186 69.975 68.868 -0.131 0.000 0.964 183 T HN -0.064 nan 8.240 nan 0.000 0.532 184 L N 2.701 123.862 121.223 -0.104 0.000 2.282 184 L HA 0.571 4.908 4.340 -0.004 0.000 0.288 184 L C 0.616 177.425 176.870 -0.101 0.000 1.033 184 L CA 0.423 55.208 54.840 -0.092 0.000 0.807 184 L CB 1.312 43.322 42.059 -0.083 0.000 1.209 184 L HN 0.981 nan 8.230 nan 0.000 0.423 185 T N 2.285 116.776 114.554 -0.106 0.000 3.176 185 T HA 0.054 4.402 4.350 -0.004 0.000 0.259 185 T C 0.495 175.057 174.700 -0.231 0.000 0.978 185 T CA 0.452 62.465 62.100 -0.146 0.000 1.050 185 T CB -0.123 68.676 68.868 -0.116 0.000 1.136 185 T HN 0.700 nan 8.240 nan 0.000 0.465 186 C N 2.519 121.713 119.300 -0.177 0.000 2.597 186 C HA 0.030 4.487 4.460 -0.004 0.000 0.412 186 C C 1.632 176.537 174.990 -0.143 0.000 1.348 186 C CA -0.095 58.807 59.018 -0.192 0.000 1.769 186 C CB -0.941 26.751 27.740 -0.081 0.000 2.641 186 C HN 0.518 nan 8.230 nan 0.000 0.612 187 Y N 3.039 123.325 120.300 -0.024 0.000 2.243 187 Y HA -0.022 4.526 4.550 -0.003 0.000 0.293 187 Y C 2.465 178.352 175.900 -0.022 0.000 1.124 187 Y CA 1.870 59.956 58.100 -0.025 0.000 1.159 187 Y CB -0.653 37.791 38.460 -0.026 0.000 1.008 187 Y HN 0.695 nan 8.280 nan 0.000 0.527 188 N N -0.316 118.468 118.700 0.140 0.000 2.272 188 N HA -0.097 4.641 4.740 -0.004 0.000 0.185 188 N C 1.080 176.616 175.510 0.043 0.000 1.014 188 N CA 1.590 54.684 53.050 0.073 0.000 0.870 188 N CB -0.191 38.326 38.487 0.049 0.000 0.975 188 N HN 0.452 nan 8.380 nan 0.000 0.433 189 G N 0.899 109.718 108.800 0.031 0.000 2.618 189 G HA2 -0.140 3.817 3.960 -0.004 0.000 0.180 189 G HA3 -0.140 3.817 3.960 -0.004 0.000 0.180 189 G C -0.513 174.386 174.900 -0.002 0.000 1.092 189 G CA -0.578 44.529 45.100 0.012 0.000 0.856 189 G HN 0.192 nan 8.290 nan 0.000 0.496 190 I N 1.347 121.910 120.570 -0.012 0.000 2.418 190 I HA 0.361 4.529 4.170 -0.004 0.000 0.287 190 I C 0.655 176.754 176.117 -0.030 0.000 1.008 190 I CA -1.280 60.010 61.300 -0.017 0.000 1.104 190 I CB 1.427 39.419 38.000 -0.012 0.000 1.264 190 I HN -0.025 nan 8.210 nan 0.000 0.438 191 I N 4.669 125.220 120.570 -0.032 0.000 2.948 191 I HA -0.011 4.157 4.170 -0.004 0.000 0.290 191 I C 1.449 177.539 176.117 -0.045 0.000 1.226 191 I CA 1.114 62.388 61.300 -0.044 0.000 1.413 191 I CB 0.182 38.155 38.000 -0.044 0.000 1.352 191 I HN 1.006 nan 8.210 nan 0.000 0.597 192 A N 5.752 128.539 122.820 -0.056 0.000 5.251 192 A HA -0.369 3.948 4.320 -0.004 0.000 0.334 192 A C 1.658 179.224 177.584 -0.030 0.000 1.764 192 A CA 1.781 53.791 52.037 -0.045 0.000 0.708 192 A CB -1.794 17.179 19.000 -0.046 0.000 1.420 192 A HN 0.708 nan 8.150 nan 0.000 0.394 193 D N 0.968 121.351 120.400 -0.030 0.000 2.218 193 D HA 0.169 4.807 4.640 -0.004 0.000 0.194 193 D C 1.634 177.927 176.300 -0.013 0.000 1.007 193 D CA 3.230 57.216 54.000 -0.023 0.000 0.879 193 D CB -0.998 39.786 40.800 -0.025 0.000 0.918 193 D HN 1.997 nan 8.370 nan 0.000 0.449 194 G N -0.458 108.330 108.800 -0.020 0.000 2.601 194 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.261 194 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.261 194 G C 1.403 176.301 174.900 -0.003 0.000 1.289 194 G CA 1.025 46.114 45.100 -0.020 0.000 0.920 194 G HN 0.598 nan 8.290 nan 0.000 0.571 195 C N -0.974 118.326 119.300 0.000 0.000 2.446 195 C HA 0.499 4.957 4.460 -0.004 0.000 0.279 195 C C 2.683 177.694 174.990 0.036 0.000 1.366 195 C CA 1.155 60.182 59.018 0.016 0.000 1.763 195 C CB -1.088 26.663 27.740 0.018 0.000 1.929 195 C HN 2.895 nan 8.230 nan 0.000 0.509 196 G N 0.437 109.265 108.800 0.047 0.000 2.179 196 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.260 196 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.260 196 G C 0.550 175.574 174.900 0.208 0.000 0.977 196 G CA 0.908 46.072 45.100 0.107 0.000 0.641 196 G HN 0.543 nan 8.290 nan 0.000 0.533 197 E N -0.793 119.475 120.200 0.112 0.000 2.378 197 E HA 0.210 4.558 4.350 -0.004 0.000 0.200 197 E C 2.013 178.458 176.600 -0.257 0.000 0.882 197 E CA 0.526 56.989 56.400 0.105 0.000 1.061 197 E CB -0.417 29.327 29.700 0.074 0.000 1.049 197 E HN 0.998 nan 8.360 nan 0.000 0.494 198 C N 2.049 121.257 119.300 -0.153 0.000 2.563 198 C HA 0.079 4.536 4.460 -0.004 0.000 0.411 198 C C -1.130 173.642 174.990 -0.363 0.000 1.386 198 C CA -1.329 57.614 59.018 -0.125 0.000 1.703 198 C CB 0.467 28.249 27.740 0.071 0.000 2.596 198 C HN 0.221 nan 8.230 nan 0.000 0.605 199 P HA -0.230 nan 4.420 nan 0.000 0.220 199 P C 1.851 179.074 177.300 -0.128 0.000 1.155 199 P CA 3.392 66.377 63.100 -0.192 0.000 0.880 199 P CB -0.096 31.643 31.700 0.064 0.000 0.790 200 A N -1.459 121.238 122.820 -0.206 0.000 1.902 200 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 200 A C 2.407 179.885 177.584 -0.176 0.000 1.181 200 A CA 1.890 53.742 52.037 -0.307 0.000 0.623 200 A CB -1.715 16.747 19.000 -0.897 0.000 0.818 200 A HN 0.243 nan 8.150 nan 0.000 0.443 201 C N -1.216 117.970 119.300 -0.190 0.000 2.422 201 C HA -0.089 4.369 4.460 -0.004 0.000 0.279 201 C C 2.478 177.554 174.990 0.145 0.000 1.305 201 C CA 0.981 59.982 59.018 -0.028 0.000 1.757 201 C CB -1.798 25.931 27.740 -0.017 0.000 1.962 201 C HN 0.700 nan 8.230 nan 0.000 0.499 202 H N -0.304 118.763 119.070 -0.005 0.000 2.326 202 H HA -0.103 4.451 4.556 -0.003 0.000 0.301 202 H C 2.055 177.406 175.328 0.040 0.000 1.081 202 H CA 1.100 57.158 56.048 0.015 0.000 1.334 202 H CB -0.065 29.698 29.762 0.002 0.000 1.385 202 H HN 0.271 nan 8.280 nan 0.000 0.504 203 L N 0.622 121.948 121.223 0.170 0.000 2.046 203 L HA -0.164 4.174 4.340 -0.004 0.000 0.208 203 L C 2.597 179.590 176.870 0.205 0.000 1.077 203 L CA 1.415 56.340 54.840 0.142 0.000 0.747 203 L CB -0.682 41.441 42.059 0.106 0.000 0.896 203 L HN 0.186 nan 8.230 nan 0.000 0.432 204 R N -0.781 119.845 120.500 0.210 0.000 2.082 204 R HA -0.205 4.133 4.340 -0.004 0.000 0.234 204 R C 2.571 179.099 176.300 0.379 0.000 1.136 204 R CA 1.968 58.275 56.100 0.345 0.000 0.935 204 R CB -0.544 29.887 30.300 0.219 0.000 0.842 204 R HN 0.345 nan 8.270 nan 0.000 0.430 205 S N 0.210 116.043 115.700 0.222 0.000 2.359 205 S HA -0.201 4.266 4.470 -0.004 0.000 0.222 205 S C 1.948 176.628 174.600 0.133 0.000 1.038 205 S CA 1.768 60.059 58.200 0.151 0.000 1.051 205 S CB -0.216 63.050 63.200 0.109 0.000 0.944 205 S HN 0.376 nan 8.310 nan 0.000 0.433 206 K N -0.147 120.314 120.400 0.102 0.000 2.032 206 K HA -0.089 4.228 4.320 -0.004 0.000 0.209 206 K C 2.251 178.894 176.600 0.072 0.000 1.048 206 K CA 1.265 57.586 56.287 0.057 0.000 0.927 206 K CB -0.878 31.647 32.500 0.041 0.000 0.712 206 K HN 0.515 nan 8.250 nan 0.000 0.441 207 G N 0.137 109.029 108.800 0.153 0.000 2.450 207 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.220 207 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.220 207 G C 1.332 176.262 174.900 0.049 0.000 1.130 207 G CA 0.986 46.204 45.100 0.196 0.000 0.760 207 G HN 0.356 nan 8.290 nan 0.000 0.557 208 Y N 1.558 121.683 120.300 -0.292 0.000 2.070 208 Y HA -0.086 4.462 4.550 -0.003 0.000 0.279 208 Y C 2.805 178.493 175.900 -0.354 0.000 1.134 208 Y CA 1.949 59.589 58.100 -0.765 0.000 1.113 208 Y CB -0.262 37.702 38.460 -0.827 0.000 0.981 208 Y HN 0.159 nan 8.280 nan 0.000 0.487 209 E N 0.303 120.313 120.200 -0.317 0.000 2.130 209 E HA -0.259 4.089 4.350 -0.004 0.000 0.196 209 E C 2.068 178.521 176.600 -0.245 0.000 0.998 209 E CA 1.578 57.781 56.400 -0.327 0.000 0.806 209 E CB -0.324 29.296 29.700 -0.134 0.000 0.738 209 E HN 0.560 nan 8.360 nan 0.000 0.459 210 E N 0.114 120.236 120.200 -0.130 0.000 2.077 210 E HA -0.194 4.153 4.350 -0.004 0.000 0.193 210 E C 1.922 178.502 176.600 -0.033 0.000 0.989 210 E CA 0.892 57.261 56.400 -0.051 0.000 0.800 210 E CB -0.402 29.313 29.700 0.025 0.000 0.746 210 E HN 0.319 nan 8.360 nan 0.000 0.452 211 Y N 0.084 120.273 120.300 -0.184 0.000 2.263 211 Y HA -0.093 4.456 4.550 -0.002 0.000 0.292 211 Y C 1.824 177.606 175.900 -0.197 0.000 1.130 211 Y CA 1.440 59.456 58.100 -0.142 0.000 1.179 211 Y CB -0.252 38.145 38.460 -0.105 0.000 0.998 211 Y HN 0.023 nan 8.280 nan 0.000 0.532 212 M N -0.023 119.251 119.600 -0.542 0.000 2.126 212 M HA -0.179 4.298 4.480 -0.004 0.000 0.259 212 M C 2.361 178.420 176.300 -0.401 0.000 1.073 212 M CA 2.196 57.144 55.300 -0.587 0.000 1.103 212 M CB -1.751 30.505 32.600 -0.573 0.000 1.284 212 M HN 0.286 nan 8.290 nan 0.000 0.420 213 V N -0.763 118.984 119.914 -0.278 0.000 2.215 213 V HA -0.222 3.896 4.120 -0.004 0.000 0.246 213 V C 1.800 177.797 176.094 -0.161 0.000 1.047 213 V CA 1.472 63.663 62.300 -0.182 0.000 0.999 213 V CB -1.174 30.574 31.823 -0.125 0.000 0.635 213 V HN 0.487 nan 8.190 nan 0.000 0.450 214 M N 3.220 122.750 119.600 -0.117 0.000 3.698 214 M HA 0.156 4.633 4.480 -0.004 0.000 0.183 214 M C 0.410 176.660 176.300 -0.083 0.000 1.633 214 M CA 0.296 55.560 55.300 -0.061 0.000 1.740 214 M CB -0.686 31.916 32.600 0.004 0.000 1.191 214 M HN 0.609 nan 8.290 nan 0.000 0.535 215 K N 0.000 120.292 120.400 -0.179 0.000 2.780 215 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 215 K CA 0.000 56.135 56.287 -0.254 0.000 0.838 215 K CB 0.000 32.275 32.500 -0.376 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543